Mrv1572004261607442D 69 68 0 0 1 0 999 V2000 5.3855 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8668 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2432 -0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3991 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5683 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7755 1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1919 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9314 1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0360 -0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6596 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5037 1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 2.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5683 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1651 1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 2.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6573 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 -2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -1.9690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5659 -1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 -3.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -1.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -2.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -2.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 -0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1787 0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 -2.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -0.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4637 3.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4392 -0.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 1.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1005 0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 2.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1919 2.6217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 1.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 2.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 1.0015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 0.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 0.4614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -1.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -0.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -2.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 2 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 2 0 0 0 0 29 27 2 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 2 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 41 39 1 0 0 0 0 41 40 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 44 39 1 0 0 0 0 45 42 2 0 0 0 0 46 43 2 0 0 0 0 47 40 1 0 0 0 0 47 42 1 0 0 0 0 41 48 1 6 0 0 0 48 43 1 0 0 0 0 49 5 1 0 0 0 0 50 6 1 0 0 0 0 51 7 1 0 0 0 0 52 8 1 0 0 0 0 53 11 1 0 0 0 0 54 12 1 0 0 0 0 55 13 1 0 0 0 0 56 14 1 0 0 0 0 57 17 1 0 0 0 0 58 18 1 0 0 0 0 59 19 1 0 0 0 0 60 21 1 0 0 0 0 61 22 1 0 0 0 0 62 23 1 0 0 0 0 63 26 1 0 0 0 0 64 27 1 0 0 0 0 65 28 1 0 0 0 0 66 29 1 0 0 0 0 67 32 1 0 0 0 0 68 34 1 0 0 0 0 41 69 1 6 0 0 0 M END > CHEM036702 > chemdb > [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)OC[C@]([H])(CO)OC(=O)CC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC > InChI=1S/C43H64O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,41,44H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,22-21+,23-18+,28-26+,29-27+,34-32+/t41-/m0/s1 > DPABDECPOHTCEX-AVCITLRDSA-N > C43H64O5 > 660.98 > 660.475375161 > 3 > 112 > 80.77419449960061 > 0 > 1 > 0 > 0 > (2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 8.15 > 11.94042653533333 > -7.32 > 0 > 0 > 0 > 14.57778378693104 > -2.983477371596363 > 72.83 > 215.67290000000008 > 32 > 0 > 3.17e-05 g/l > (2S)-1-hydroxy-3-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate > 0 > DG(18:4(6Z,9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) $$$$